1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene

C31H34ClF — CID 59257200

IUPAC1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene
SMILESCCCCc1ccc(C2=CCC(c3ccc(-c4ccc(CCC)cc4)cc3)CC2)c(F)c1Cl
InChIInChI=1S/C31H34ClF/c1-3-5-7-28-20-21-29(31(33)30(28)32)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(6-4-2)9-11-23/h8-15,18,20-21,26H,3-7,16-17,19H2,1-2H3
InChIKeyXUQKQJPOZFLDQW-UHFFFAOYSA-N
MW461.06 g/mol
LogP9.79
Rot. Bonds8

About 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene

1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene (PubChem CID 59257200) has the molecular formula C31H34ClF and a molecular weight of 461.06 g/mol. Its IUPAC name is 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene
PubChem CID59257200
Molecular FormulaC31H34ClF
Molecular Weight461.06 g/mol
Exact Mass460.23
IUPAC Name1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene
SMILESCCCCc1ccc(C2=CCC(c3ccc(-c4ccc(CCC)cc4)cc3)CC2)c(F)c1Cl
InChIInChI=1S/C31H34ClF/c1-3-5-7-28-20-21-29(31(33)30(28)32)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(6-4-2)9-11-23/h8-15,18,20-21,26H,3-7,16-17,19H2,1-2H3
InChIKeyXUQKQJPOZFLDQW-UHFFFAOYSA-N
XLogP9.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.06
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-(4-pentylphenyl)benzene
CID 59257383
2-chloro-3-fluoro-1-propyl-4-(4-propylcyclohexen-1-yl)benzene
CID 59257313
1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene
CID 59257436
pentafluoro-[4-[4-(4-propylphenyl)cyclohexen-1-yl]phenyl]-λ6-sulfane
CID 88523437
2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene
CID 59257118
1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59257363
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379
3-chloro-1-(4-ethylcyclohexen-1-yl)-2-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzene
CID 59257123
2-chloro-1-[4-(4-ethylcyclohexen-1-yl)phenyl]-3-fluoro-4-propylbenzene
CID 59257271
1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 88856447
1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene
CID 58453857
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene?
The IUPAC name of 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene (CID 59257200) is 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene is CCCCc1ccc(C2=CCC(c3ccc(-c4ccc(CCC)cc4)cc3)CC2)c(F)c1Cl.
What is the InChIKey of 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene?
The InChIKey is XUQKQJPOZFLDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF/c1-3-5-7-28-20-21-29(31(33)30(28)32)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(6-4-2)9-11-23/h8-15,18,20-21,26H,3-7,16-17,19H2,1-2H3.
What are the key properties of 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene?
1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene has a molecular weight of 461.06 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-chloro-3-fluoro-4-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 59257200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).